CID 484099

Chembl324415

Structural Information

Molecular Formula

C₂₀H₁₇N₃O₃S

SMILES

C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CN=CC=C4

InChI

InChI=1S/C20H17N3O3S/c24-20-18-10-4-5-11-19(18)22(15-17-9-6-12-21-13-17)27(25,26)23(20)14-16-7-2-1-3-8-16/h1-13H,14-15H2

InChIKey

BAIXPCXEJUSCDL-UHFFFAOYSA-N

Compound name

3-benzyl-2,2-dioxo-1-(pyridin-3-ylmethyl)-2lambda6,1,3-benzothiadiazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 379.09906 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	380.106336	188.4
[M+Na]+	402.088278	198.3
[M-H]-	378.091784	195.0
[M+NH4]+	397.132883	199.1
[M+K]+	418.062218	191.2
[M+H-H2O]+	362.096320	177.1
[M+HCOO]-	424.097261	201.1
[M+CH3COO]-	438.112911	197.8
[M+Na-2H]-	400.073726	192.8
[M]+	379.09851142	190.3
[M]-	379.09960858	190.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.